2-amino-6-cyclopropanecarbonyl-4-(quinolin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 452716
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C(=O)C1CC1)C2)c1c2c(nccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1cccn3)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C22H19N5O/c23-11-16-20(15-3-1-5-18-14(15)4-2-9-25-18)17-12-27(22(28)13-6-7-13)10-8-19(17)26-21(16)24/h1-5,9,13H,6-8,10,12H2,(H2,24,26)
• InChIKey: SNGSBDPDDWEKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropanecarbonyl-4-(quinolin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropanecarbonyl-4-(quinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(cyclopropylcarbonyl)-4-(5-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.229784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1731133
• LogD (pH = 7.4): 2.1995323
• Log P: 2.1998804
• 摩尔折射率: 106.639 cm^3
• 极化性: 42.640697 Å^3
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.26
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 2